(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methanol

C8H9BO3 — CID 24966978

IUPAC(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methanol
SMILESOCc1cccc2c1B(O)OC2
InChIInChI=1S/C8H9BO3/c10-4-6-2-1-3-7-5-12-9(11)8(6)7/h1-3,10-11H,4-5H2
InChIKeyMPDQGMVOZYTKKO-UHFFFAOYSA-N
MW163.97 g/mol
LogP-0.60
Rot. Bonds1

About (1-hydroxy-3H-2,1-benzoxaborol-7-yl)methanol

(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methanol (PubChem CID 24966978) has the molecular formula C8H9BO3 and a molecular weight of 163.97 g/mol. Its IUPAC name is (1-hydroxy-3H-2,1-benzoxaborol-7-yl)methanol.

Molecular Properties

Compound Name(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methanol
PubChem CID24966978
Molecular FormulaC8H9BO3
Molecular Weight163.97 g/mol
Exact Mass164.06
IUPAC Name(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methanol
SMILESOCc1cccc2c1B(O)OC2
InChIInChI=1S/C8H9BO3/c10-4-6-2-1-3-7-5-12-9(11)8(6)7/h1-3,10-11H,4-5H2
InChIKeyMPDQGMVOZYTKKO-UHFFFAOYSA-N
XLogP-0.60
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.97
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Tavaborole
CID 11499245
3-Methylbenzyl alcohol
CID 11476
1-Hydroxy-2,1-benzoxaborole
CID 403788
3,5-Dimethylbenzyl alcohol
CID 33706
1,3-Benzenedimethanol
CID 69374
[3-(Hydroxymethyl)phenyl]boronic acid
CID 2734662
4-(Hydroxymethyl)benzeneboronic acid pinacol ester
CID 11402050
3-Phenylbenzo[C][1,2]oxaborol-1(3H)-OL
CID 23642211
2-(Hydroxymethyl)phenylboronic Acid
CID 4374262
5-Methyl-1,3-dihydro-2,1-benzoxaborol-1-ol
CID 11845749
4-Fluoro-1,3-dihydro-2,1-benzoxaborol-1-ol
CID 11845753
6-Fluorobenzo[c][1,2]oxaborol-1(3H)-ol
CID 11846119

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-3H-2,1-benzoxaborol-7-yl)methanol?
The IUPAC name of (1-hydroxy-3H-2,1-benzoxaborol-7-yl)methanol (CID 24966978) is (1-hydroxy-3H-2,1-benzoxaborol-7-yl)methanol.
What is the SMILES notation for (1-hydroxy-3H-2,1-benzoxaborol-7-yl)methanol?
The canonical SMILES for (1-hydroxy-3H-2,1-benzoxaborol-7-yl)methanol is OCc1cccc2c1B(O)OC2.
What is the InChIKey of (1-hydroxy-3H-2,1-benzoxaborol-7-yl)methanol?
The InChIKey is MPDQGMVOZYTKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BO3/c10-4-6-2-1-3-7-5-12-9(11)8(6)7/h1-3,10-11H,4-5H2.
What are the key properties of (1-hydroxy-3H-2,1-benzoxaborol-7-yl)methanol?
(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methanol has a molecular weight of 163.97 g/mol, XLogP of -0.60, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-3H-2,1-benzoxaborol-7-yl)methanol is sourced from PubChem (CID 24966978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).